4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

C53H60F2N2O9S2 — CID 155245301

About 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid

4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (PubChem CID 155245301) has the molecular formula C53H60F2N2O9S2 and a molecular weight of 971.20 g/mol. Its IUPAC name is 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• PubChem CID: 155245301
• Molecular Formula: C53H60F2N2O9S2
• Molecular Weight: 971.20 g/mol
• Exact Mass: 970.37
• IUPAC Name: 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid
• SMILES: C/C=C1\C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Sc6cccc(NC(=O)c7ccc(NC(=O)C(CC(=O)O)SC(C)CCCC)cc7)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C53H60F2N2O9S2/c1-6-8-10-30(3)67-42(27-46(61)62)48(64)56-34-17-13-32(14-18-34)47(63)57-35-11-9-12-37(24-35)68-36-19-15-33(16-20-36)49-65-45-26-38-39-25-41(54)40-23-31(7-2)21-22-50(40,4)52(39,55)43(59)28-51(38,5)53(45,66-49)44(60)29-58/h7,9,11-24,30,38-39,41-43,45,49,58-59H,6,8,10,25-29H2,1-5H3,(H,56,64)(H,57,63)(H,61,62)/b31-7+/t30?,38-,39-,41-,42?,43-,45+,49+,50-,51-,52-,53+/m0/s1
• InChIKey: NVXAHOIGZWIVCO-OZONQQFHSA-N
• XLogP: 10.20
• TPSA: 171.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid (CID 155245301) is 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is C/C=C1\C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(Sc6cccc(NC(=O)c7ccc(NC(=O)C(CC(=O)O)SC(C)CCCC)cc7)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

The InChIKey is NVXAHOIGZWIVCO-OZONQQFHSA-N. The full InChI is InChI=1S/C53H60F2N2O9S2/c1-6-8-10-30(3)67-42(27-46(61)62)48(64)56-34-17-13-32(14-18-34)47(63)57-35-11-9-12-37(24-35)68-36-19-15-33(16-20-36)49-65-45-26-38-39-25-41(54)40-23-31(7-2)21-22-50(40,4)52(39,55)43(59)28-51(38,5)53(45,66-49)44(60)29-58/h7,9,11-24,30,38-39,41-43,45,49,58-59H,6,8,10,25-29H2,1-5H3,(H,56,64)(H,57,63)(H,61,62)/b31-7+/t30?,38-,39-,41-,42?,43-,45+,49+,50-,51-,52-,53+/m0/s1.

What are the key properties of 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid?

4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid has a molecular weight of 971.20 g/mol, XLogP of 10.20, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,16E,19S)-16-ethylidene-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]carbamoyl]anilino]-3-hexan-2-ylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 155245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).